N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C26H18Cl2F3N3O3S2 — CID 98421147

IUPACN-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C26H18Cl2F3N3O3S2/c27-14-5-3-6-15(11-14)33-20(35)13-39-24-17(12-32)21(16-7-1-2-8-18(16)28)22(23(36)19-9-4-10-38-19)25(37,34-24)26(29,30)31/h1-11,21-22,34,37H,13H2,(H,33,35)/t21-,22+,25-/m1/s1
InChIKeyUDBFSSWSUPTNFK-OTNCWRBYSA-N
MW612.48 g/mol
LogP6.60
Rot. Bonds7

About N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 98421147) has the molecular formula C26H18Cl2F3N3O3S2 and a molecular weight of 612.48 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID98421147
Molecular FormulaC26H18Cl2F3N3O3S2
Molecular Weight612.48 g/mol
Exact Mass611.01
IUPAC NameN-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C26H18Cl2F3N3O3S2/c27-14-5-3-6-15(11-14)33-20(35)13-39-24-17(12-32)21(16-7-1-2-8-18(16)28)22(23(36)19-9-4-10-38-19)25(37,34-24)26(29,30)31/h1-11,21-22,34,37H,13H2,(H,33,35)/t21-,22+,25-/m1/s1
InChIKeyUDBFSSWSUPTNFK-OTNCWRBYSA-N
XLogP6.60
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 98421147) is N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is UDBFSSWSUPTNFK-OTNCWRBYSA-N. The full InChI is InChI=1S/C26H18Cl2F3N3O3S2/c27-14-5-3-6-15(11-14)33-20(35)13-39-24-17(12-32)21(16-7-1-2-8-18(16)28)22(23(36)19-9-4-10-38-19)25(37,34-24)26(29,30)31/h1-11,21-22,34,37H,13H2,(H,33,35)/t21-,22+,25-/m1/s1.
What are the key properties of N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 612.48 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 98421147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).