(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide

C27H14F9N3OS2 — CID 97292555

IUPAC(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H14F9N3OS2/c28-25(29,30)15-9-16(26(31,32)33)11-17(10-15)38-23(40)22(14-5-2-1-3-6-14)42-24-18(13-37)19(27(34,35)36)12-20(39-24)21-7-4-8-41-21/h1-12,22H,(H,38,40)/t22-/m1/s1
InChIKeyMQSHMHJLWFUAKM-JOCHJYFZSA-N
MW631.55 g/mol
LogP9.21
Rot. Bonds6

About (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide

(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide (PubChem CID 97292555) has the molecular formula C27H14F9N3OS2 and a molecular weight of 631.55 g/mol. Its IUPAC name is (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
PubChem CID97292555
Molecular FormulaC27H14F9N3OS2
Molecular Weight631.55 g/mol
Exact Mass631.04
IUPAC Name(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H14F9N3OS2/c28-25(29,30)15-9-16(26(31,32)33)11-17(10-15)38-23(40)22(14-5-2-1-3-6-14)42-24-18(13-37)19(27(34,35)36)12-20(39-24)21-7-4-8-41-21/h1-12,22H,(H,38,40)/t22-/m1/s1
InChIKeyMQSHMHJLWFUAKM-JOCHJYFZSA-N
XLogP9.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.55
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24500982
2-[[3-cyano-4-(4-methylphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-hydroxy-2-phenylacetamide
CID 123877346
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3132914
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 16564036
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
4-chloro-N-[2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]benzamide
CID 2746781
2-[(2R)-3-[(R)-benzylsulfinyl]-2-hydroxypropyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 51468341
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 5224028
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 2962037

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide (CID 97292555) is (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
The InChIKey is MQSHMHJLWFUAKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H14F9N3OS2/c28-25(29,30)15-9-16(26(31,32)33)11-17(10-15)38-23(40)22(14-5-2-1-3-6-14)42-24-18(13-37)19(27(34,35)36)12-20(39-24)21-7-4-8-41-21/h1-12,22H,(H,38,40)/t22-/m1/s1.
What are the key properties of (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide?
(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide has a molecular weight of 631.55 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 97292555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).