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

C25H29F4N3O2 — CID 59030614

IUPACN-[4-(aminomethyl)-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(CN)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F4N3O2/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,7-8,10-13,15,30H2,1H3/t20?,23-,24?/m0/s1
InChIKeyWCRWMVINPOLQQX-GWHCDVRWSA-N
MW479.52 g/mol
LogP4.43
Rot. Bonds6

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

N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 59030614) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID59030614
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC NameN-[4-(aminomethyl)-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(CN)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F4N3O2/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,7-8,10-13,15,30H2,1H3/t20?,23-,24?/m0/s1
InChIKeyWCRWMVINPOLQQX-GWHCDVRWSA-N
XLogP4.43
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-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-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 59030614) is N-[4-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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(CN)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is WCRWMVINPOLQQX-GWHCDVRWSA-N. The full InChI is InChI=1S/C25H29F4N3O2/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,7-8,10-13,15,30H2,1H3/t20?,23-,24?/m0/s1.
What are the key properties of N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 479.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-4-(5-fluoro-2-pyridinyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 59030614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).