N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C25H25F4N3O2 — CID 44564767

IUPACN-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H25F4N3O2/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h2-6,9,14,19-20,34H,7-8,10-13H2,1H3/t20?,23-,24?/m0/s1
InChIKeyMVVRCKZXIAEXHF-GWHCDVRWSA-N
MW475.49 g/mol
LogP5.00
Rot. Bonds5

About N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 44564767) has the molecular formula C25H25F4N3O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID44564767
Molecular FormulaC25H25F4N3O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC NameN-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H25F4N3O2/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h2-6,9,14,19-20,34H,7-8,10-13H2,1H3/t20?,23-,24?/m0/s1
InChIKeyMVVRCKZXIAEXHF-GWHCDVRWSA-N
XLogP5.00
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 44564767) is N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is MVVRCKZXIAEXHF-GWHCDVRWSA-N. The full InChI is InChI=1S/C25H25F4N3O2/c1-23(34,25(27,28)29)17-4-2-16(3-5-17)22(33)32(19-7-8-19)20-10-12-24(15-30,13-11-20)21-9-6-18(26)14-31-21/h2-6,9,14,19-20,34H,7-8,10-13H2,1H3/t20?,23-,24?/m0/s1.
What are the key properties of N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 475.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 44564767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).