[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C30H29ClF6N4O4 — CID 73437801

IUPAC[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)c(F)c1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H29ClF6N4O4/c31-24-8-3-18(9-25(24)33)23(17-1-4-19(32)5-2-17)10-28(42)41-27-13-38-12-26(34)22(27)7-6-21-11-39-20(14-44-21)15-45-29(43)40-16-30(35,36)37/h1-5,8-9,12-13,20-21,23,39H,6-7,10-11,14-16H2,(H,40,43)(H,41,42)/t20-,21+,23+/m0/s1
InChIKeyZFQSFAFNFPHZLZ-QZNHQXDQSA-N
MW659.03 g/mol
LogP5.89
Rot. Bonds11

About [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73437801) has the molecular formula C30H29ClF6N4O4 and a molecular weight of 659.03 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73437801
Molecular FormulaC30H29ClF6N4O4
Molecular Weight659.03 g/mol
Exact Mass658.18
IUPAC Name[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)c(F)c1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H29ClF6N4O4/c31-24-8-3-18(9-25(24)33)23(17-1-4-19(32)5-2-17)10-28(42)41-27-13-38-12-26(34)22(27)7-6-21-11-39-20(14-44-21)15-45-29(43)40-16-30(35,36)37/h1-5,8-9,12-13,20-21,23,39H,6-7,10-11,14-16H2,(H,40,43)(H,41,42)/t20-,21+,23+/m0/s1
InChIKeyZFQSFAFNFPHZLZ-QZNHQXDQSA-N
XLogP5.89
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73437801) is [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)c(F)c1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ZFQSFAFNFPHZLZ-QZNHQXDQSA-N. The full InChI is InChI=1S/C30H29ClF6N4O4/c31-24-8-3-18(9-25(24)33)23(17-1-4-19(32)5-2-17)10-28(42)41-27-13-38-12-26(34)22(27)7-6-21-11-39-20(14-44-21)15-45-29(43)40-16-30(35,36)37/h1-5,8-9,12-13,20-21,23,39H,6-7,10-11,14-16H2,(H,40,43)(H,41,42)/t20-,21+,23+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 659.03 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73437801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).