5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile

C40H31F4N5O3 — CID 118599909

IUPAC5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile
SMILESCOc1ccc(C(NC2=N[C@@](C)(c3cc(C#Cc4cnc(C#N)nc4)ccc3F)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H31F4N5O3/c1-38(33-21-26(11-20-34(33)41)9-10-27-24-46-36(23-45)47-25-27)22-35(40(42,43)44)52-37(48-38)49-39(28-7-5-4-6-8-28,29-12-16-31(50-2)17-13-29)30-14-18-32(51-3)19-15-30/h4-8,11-21,24-25,35H,22H2,1-3H3,(H,48,49)/t35-,38+/m0/s1
InChIKeySIGVACFMZWBMNO-ZGAWMTGXSA-N
MW705.71 g/mol
LogP7.41
Rot. Bonds7

About 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile

5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile (PubChem CID 118599909) has the molecular formula C40H31F4N5O3 and a molecular weight of 705.71 g/mol. Its IUPAC name is 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile
PubChem CID118599909
Molecular FormulaC40H31F4N5O3
Molecular Weight705.71 g/mol
Exact Mass705.24
IUPAC Name5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile
SMILESCOc1ccc(C(NC2=N[C@@](C)(c3cc(C#Cc4cnc(C#N)nc4)ccc3F)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H31F4N5O3/c1-38(33-21-26(11-20-34(33)41)9-10-27-24-46-36(23-45)47-25-27)22-35(40(42,43)44)52-37(48-38)49-39(28-7-5-4-6-8-28,29-12-16-31(50-2)17-13-29)30-14-18-32(51-3)19-15-30/h4-8,11-21,24-25,35H,22H2,1-3H3,(H,48,49)/t35-,38+/m0/s1
InChIKeySIGVACFMZWBMNO-ZGAWMTGXSA-N
XLogP7.41
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.71
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90308169
6-[2-[4-fluoro-3-[(4S,6S)-2-(4-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]anilino)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]phenyl]ethynyl]pyridine-3-carbonitrile
CID 90303148
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 66931613
3-[3-[(6R)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,4,6-trimethyl-1,3-oxazin-6-yl]-4-fluorophenyl]-4-chlorobenzonitrile
CID 71014664
3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile
CID 71009108
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 58304193
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009160
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 158365159
N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009156
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 86279218

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile (CID 118599909) is 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile is COc1ccc(C(NC2=N[C@@](C)(c3cc(C#Cc4cnc(C#N)nc4)ccc3F)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile?
The InChIKey is SIGVACFMZWBMNO-ZGAWMTGXSA-N. The full InChI is InChI=1S/C40H31F4N5O3/c1-38(33-21-26(11-20-34(33)41)9-10-27-24-46-36(23-45)47-25-27)22-35(40(42,43)44)52-37(48-38)49-39(28-7-5-4-6-8-28,29-12-16-31(50-2)17-13-29)30-14-18-32(51-3)19-15-30/h4-8,11-21,24-25,35H,22H2,1-3H3,(H,48,49)/t35-,38+/m0/s1.
What are the key properties of 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile?
5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile has a molecular weight of 705.71 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118599909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).