3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

C25H29ClF4N4O2 — CID 166025588

IUPAC3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H29ClF4N4O2/c1-14-4-5-16(12-32-14)19(24(8-9-24)25(28,29)30)11-20(35)33-13-17(34(2)3)10-15-6-7-18(23(31)36)22(27)21(15)26/h4-7,12,17,19H,8-11,13H2,1-3H3,(H2,31,36)(H,33,35)/t17-,19-/m0/s1
InChIKeyPJRHWCMUYHXOQN-HKUYNNGSSA-N
MW528.98 g/mol
LogP4.39
Rot. Bonds10

About 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 166025588) has the molecular formula C25H29ClF4N4O2 and a molecular weight of 528.98 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID166025588
Molecular FormulaC25H29ClF4N4O2
Molecular Weight528.98 g/mol
Exact Mass528.19
IUPAC Name3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C25H29ClF4N4O2/c1-14-4-5-16(12-32-14)19(24(8-9-24)25(28,29)30)11-20(35)33-13-17(34(2)3)10-15-6-7-18(23(31)36)22(27)21(15)26/h4-7,12,17,19H,8-11,13H2,1-3H3,(H2,31,36)(H,33,35)/t17-,19-/m0/s1
InChIKeyPJRHWCMUYHXOQN-HKUYNNGSSA-N
XLogP4.39
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.98
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 166025588) is 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2Cl)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is PJRHWCMUYHXOQN-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H29ClF4N4O2/c1-14-4-5-16(12-32-14)19(24(8-9-24)25(28,29)30)11-20(35)33-13-17(34(2)3)10-15-6-7-18(23(31)36)22(27)21(15)26/h4-7,12,17,19H,8-11,13H2,1-3H3,(H2,31,36)(H,33,35)/t17-,19-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 528.98 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 166025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).