2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide

C25H46F3N7O — CID 162462800

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C25H46F3N7O/c1-14(2)20-10-18(11-21(33-20)15-5-7-16(8-6-15)25(26,27)28)32-23-19(22(30)36)12-31-24(34-23)35-9-3-4-17(29)13-35/h14-21,23-24,31-34H,3-13,29H2,1-2H3,(H2,30,36)/t15?,16?,17-,18?,19?,20?,21?,23?,24?/m0/s1
InChIKeyLDWICYUBWWMADK-PVLLJQKLSA-N
MW517.69 g/mol
LogP1.42
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462800) has the molecular formula C25H46F3N7O and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462800
Molecular FormulaC25H46F3N7O
Molecular Weight517.69 g/mol
Exact Mass517.37
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C25H46F3N7O/c1-14(2)20-10-18(11-21(33-20)15-5-7-16(8-6-15)25(26,27)28)32-23-19(22(30)36)12-31-24(34-23)35-9-3-4-17(29)13-35/h14-21,23-24,31-34H,3-13,29H2,1-2H3,(H2,30,36)/t15?,16?,17-,18?,19?,20?,21?,23?,24?/m0/s1
InChIKeyLDWICYUBWWMADK-PVLLJQKLSA-N
XLogP1.42
TPSA120.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(4-methylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123565594
4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462826
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-(4,4-difluorocyclohexyl)-6-propan-2-ylpiperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462829
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-(trifluoromethyl)piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide
CID 162462872
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462889
2-[(3S)-3-aminopiperidin-1-yl]-4-[[4-fluoro-3,5-di(propan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462891
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462901
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462808
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462809
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-cyclopentyl-6-propan-2-ylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462821

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide (CID 162462800) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide is CC(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is LDWICYUBWWMADK-PVLLJQKLSA-N. The full InChI is InChI=1S/C25H46F3N7O/c1-14(2)20-10-18(11-21(33-20)15-5-7-16(8-6-15)25(26,27)28)32-23-19(22(30)36)12-31-24(34-23)35-9-3-4-17(29)13-35/h14-21,23-24,31-34H,3-13,29H2,1-2H3,(H2,30,36)/t15?,16?,17-,18?,19?,20?,21?,23?,24?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 517.69 g/mol, XLogP of 1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2-propan-2-yl-6-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).