(2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate

C29H31F6N2O3- — CID 155818455

IUPAC(2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate
SMILESC[C@H](C(=O)[O-])C(c1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CO2)C1CC1
InChIInChI=1S/C29H32F6N2O3/c1-16(27(38)39)26(18-2-3-18)19-4-7-25-23(13-19)36-24(15-40-25)17-8-10-37(11-9-17)14-20-12-21(28(30,31)32)5-6-22(20)29(33,34)35/h4-7,12-13,16-18,24,26,36H,2-3,8-11,14-15H2,1H3,(H,38,39)/p-1/t16-,24?,26?/m0/s1
InChIKeyLPHPCEZHCMLCBJ-XTGAQWFGSA-M
MW569.57 g/mol
LogP5.69
Rot. Bonds7

About (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate

(2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 155818455) has the molecular formula C29H31F6N2O3- and a molecular weight of 569.57 g/mol. Its IUPAC name is (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID155818455
Molecular FormulaC29H31F6N2O3-
Molecular Weight569.57 g/mol
Exact Mass569.22
IUPAC Name(2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate
SMILESC[C@H](C(=O)[O-])C(c1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CO2)C1CC1
InChIInChI=1S/C29H32F6N2O3/c1-16(27(38)39)26(18-2-3-18)19-4-7-25-23(13-19)36-24(15-40-25)17-8-10-37(11-9-17)14-20-12-21(28(30,31)32)5-6-22(20)29(33,34)35/h4-7,12-13,16-18,24,26,36H,2-3,8-11,14-15H2,1H3,(H,38,39)/p-1/t16-,24?,26?/m0/s1
InChIKeyLPHPCEZHCMLCBJ-XTGAQWFGSA-M
XLogP5.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate with MolForge

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Related Compounds

6-[4-(3,4-Dimethyl-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 11792163
US10676458, Example 20
CID 141642091
US10676458, Example 17
CID 155818458
US10676458, Example 2
CID 155818453
US10676458, Example 4
CID 141642084
2-[2-[2,3-Difluoro-4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethoxy]phenyl]cyclopropyl]acetic acid
CID 20817442
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]piperidine-4-carboxamide
CID 42643905
N-(3,5-Bis(trifluoromethyl)benzyl)-4-(cyclopropylmethyl)-1-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)ethyl)piperidine-4-carboxamide
CID 42644852
3-[2-fluoro-4-[[8-methyl-1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368590
3-[2-fluoro-4-[[8-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368678
3-[2-fluoro-4-[[8-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368703
3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368752

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate (CID 155818455) is (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate is C[C@H](C(=O)[O-])C(c1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CO2)C1CC1.
What is the InChIKey of (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is LPHPCEZHCMLCBJ-XTGAQWFGSA-M. The full InChI is InChI=1S/C29H32F6N2O3/c1-16(27(38)39)26(18-2-3-18)19-4-7-25-23(13-19)36-24(15-40-25)17-8-10-37(11-9-17)14-20-12-21(28(30,31)32)5-6-22(20)29(33,34)35/h4-7,12-13,16-18,24,26,36H,2-3,8-11,14-15H2,1H3,(H,38,39)/p-1/t16-,24?,26?/m0/s1.
What are the key properties of (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate?
(2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 569.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 155818455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).