N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide

C25H30F3N3O3S — CID 15952229

IUPACN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc2cnccc2nc1C(F)(F)F
InChIInChI=1S/C25H30F3N3O3S/c26-25(27,28)22-20(11-18-13-29-10-7-21(18)31-22)23(32)30-15-24(12-16-1-2-16)8-5-19(6-9-24)35(33,34)14-17-3-4-17/h7,10-11,13,16-17,19H,1-6,8-9,12,14-15H2,(H,30,32)
InChIKeyCMZZDHMKELMBAK-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.93
Rot. Bonds8

About N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide

N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide (PubChem CID 15952229) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide
PubChem CID15952229
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc2cnccc2nc1C(F)(F)F
InChIInChI=1S/C25H30F3N3O3S/c26-25(27,28)22-20(11-18-13-29-10-7-21(18)31-22)23(32)30-15-24(12-16-1-2-16)8-5-19(6-9-24)35(33,34)14-17-3-4-17/h7,10-11,13,16-17,19H,1-6,8-9,12,14-15H2,(H,30,32)
InChIKeyCMZZDHMKELMBAK-UHFFFAOYSA-N
XLogP4.93
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide (CID 15952229) is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide is O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc2cnccc2nc1C(F)(F)F.
What is the InChIKey of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide?
The InChIKey is CMZZDHMKELMBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c26-25(27,28)22-20(11-18-13-29-10-7-21(18)31-22)23(32)30-15-24(12-16-1-2-16)8-5-19(6-9-24)35(33,34)14-17-3-4-17/h7,10-11,13,16-17,19H,1-6,8-9,12,14-15H2,(H,30,32).
What are the key properties of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide?
N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 15952229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).