(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol

C17H22F5N5O — CID 176644508

IUPAC(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(NC2CCC(F)(F)C2)nc(C2=C[C@H](O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C17H22F5N5O/c1-9(17(20,21)22)23-14-25-13(10-3-2-4-12(28)7-10)26-15(27-14)24-11-5-6-16(18,19)8-11/h7,9,11-12,28H,2-6,8H2,1H3,(H2,23,24,25,26,27)/t9-,11?,12-/m1/s1
InChIKeyAJRXDRAYMTZVEU-WSXXKJPRSA-N
MW407.39 g/mol
LogP3.76
Rot. Bonds5

About (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol

(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol (PubChem CID 176644508) has the molecular formula C17H22F5N5O and a molecular weight of 407.39 g/mol. Its IUPAC name is (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
PubChem CID176644508
Molecular FormulaC17H22F5N5O
Molecular Weight407.39 g/mol
Exact Mass407.17
IUPAC Name(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(NC2CCC(F)(F)C2)nc(C2=C[C@H](O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C17H22F5N5O/c1-9(17(20,21)22)23-14-25-13(10-3-2-4-12(28)7-10)26-15(27-14)24-11-5-6-16(18,19)8-11/h7,9,11-12,28H,2-6,8H2,1H3,(H2,23,24,25,26,27)/t9-,11?,12-/m1/s1
InChIKeyAJRXDRAYMTZVEU-WSXXKJPRSA-N
XLogP3.76
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644513
3-[4-(propan-2-ylamino)-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 166860072
3-[4-(cyclopropylamino)-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 162445299
6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 122440806
6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 159330518
3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162445333
6-(cyclopenten-1-yl)-4-N-propan-2-yl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445328
6-chloro-4-N-cyclohexyl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445329
(1S)-2-fluoro-3-[4-(1,1,1-trifluoropropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohept-2-en-1-ol
CID 162445395
3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 151036273
(1R)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-deuterio-2,6-difluorocyclohex-2-en-1-ol
CID 162445387
1-deuterio-2-fluoro-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 162445372

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol (CID 176644508) is (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol is C[C@@H](Nc1nc(NC2CCC(F)(F)C2)nc(C2=C[C@H](O)CCC2)n1)C(F)(F)F.
What is the InChIKey of (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The InChIKey is AJRXDRAYMTZVEU-WSXXKJPRSA-N. The full InChI is InChI=1S/C17H22F5N5O/c1-9(17(20,21)22)23-14-25-13(10-3-2-4-12(28)7-10)26-15(27-14)24-11-5-6-16(18,19)8-11/h7,9,11-12,28H,2-6,8H2,1H3,(H2,23,24,25,26,27)/t9-,11?,12-/m1/s1.
What are the key properties of (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol has a molecular weight of 407.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 176644508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).