1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide

C27H23Cl2F4N3O3 — CID 146425868

IUPAC1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide
SMILESCC(=O)N(Cc1ccc(C(F)(F)F)cc1Cl)C1(C(=O)Nc2ncc(Cl)cc2F)CC(OCc2ccccc2)C1
InChIInChI=1S/C27H23Cl2F4N3O3/c1-16(37)36(14-18-7-8-19(9-22(18)29)27(31,32)33)26(25(38)35-24-23(30)10-20(28)13-34-24)11-21(12-26)39-15-17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-15H2,1H3,(H,34,35,38)
InChIKeyONMFGTSWNRWBCD-UHFFFAOYSA-N
MW584.40 g/mol
LogP6.65
Rot. Bonds8

About 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide

1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide (PubChem CID 146425868) has the molecular formula C27H23Cl2F4N3O3 and a molecular weight of 584.40 g/mol. Its IUPAC name is 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide
PubChem CID146425868
Molecular FormulaC27H23Cl2F4N3O3
Molecular Weight584.40 g/mol
Exact Mass583.11
IUPAC Name1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide
SMILESCC(=O)N(Cc1ccc(C(F)(F)F)cc1Cl)C1(C(=O)Nc2ncc(Cl)cc2F)CC(OCc2ccccc2)C1
InChIInChI=1S/C27H23Cl2F4N3O3/c1-16(37)36(14-18-7-8-19(9-22(18)29)27(31,32)33)26(25(38)35-24-23(30)10-20(28)13-34-24)11-21(12-26)39-15-17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-15H2,1H3,(H,34,35,38)
InChIKeyONMFGTSWNRWBCD-UHFFFAOYSA-N
XLogP6.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
The IUPAC name of 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide (CID 146425868) is 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide.
What is the SMILES notation for 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
The canonical SMILES for 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide is CC(=O)N(Cc1ccc(C(F)(F)F)cc1Cl)C1(C(=O)Nc2ncc(Cl)cc2F)CC(OCc2ccccc2)C1.
What is the InChIKey of 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
The InChIKey is ONMFGTSWNRWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F4N3O3/c1-16(37)36(14-18-7-8-19(9-22(18)29)27(31,32)33)26(25(38)35-24-23(30)10-20(28)13-34-24)11-21(12-26)39-15-17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-15H2,1H3,(H,34,35,38).
What are the key properties of 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide?
1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide has a molecular weight of 584.40 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-3-phenylmethoxycyclobutane-1-carboxamide is sourced from PubChem (CID 146425868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).