2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

C22H42F2N6O — CID 162462901

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(F)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)F)C1
InChIInChI=1S/C22H42F2N6O/c1-21(2,23)13-8-14(22(3,4)24)10-16(9-13)28-19-17(18(26)31)11-27-20(29-19)30-7-5-6-15(25)12-30/h13-17,19-20,27-29H,5-12,25H2,1-4H3,(H2,26,31)/t13?,14?,15-,16?,17?,19?,20?/m0/s1
InChIKeyNTJRGBQABGDHAS-KSYBDTPXSA-N
MW444.62 g/mol
LogP1.18
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462901) has the molecular formula C22H42F2N6O and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
PubChem CID162462901
Molecular FormulaC22H42F2N6O
Molecular Weight444.62 g/mol
Exact Mass444.34
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(F)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)F)C1
InChIInChI=1S/C22H42F2N6O/c1-21(2,23)13-8-14(22(3,4)24)10-16(9-13)28-19-17(18(26)31)11-27-20(29-19)30-7-5-6-15(25)12-30/h13-17,19-20,27-29H,5-12,25H2,1-4H3,(H2,26,31)/t13?,14?,15-,16?,17?,19?,20?/m0/s1
InChIKeyNTJRGBQABGDHAS-KSYBDTPXSA-N
XLogP1.18
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(1-methoxycyclopropyl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 147905227
N-[5-[(3,5-difluorocyclohexyl)methyl]piperidin-2-yl]-2-methyl-1,3-diazinane-4-carboxamide
CID 153179429
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462798
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
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462816
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-cyanopropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 152915086

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide (CID 162462901) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is CC(C)(F)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(C(C)(C)F)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
The InChIKey is NTJRGBQABGDHAS-KSYBDTPXSA-N. The full InChI is InChI=1S/C22H42F2N6O/c1-21(2,23)13-8-14(22(3,4)24)10-16(9-13)28-19-17(18(26)31)11-27-20(29-19)30-7-5-6-15(25)12-30/h13-17,19-20,27-29H,5-12,25H2,1-4H3,(H2,26,31)/t13?,14?,15-,16?,17?,19?,20?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[[3,5-bis(2-fluoropropan-2-yl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).