(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol

C25H44F4N4O2 — CID 148665611

IUPAC(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol
SMILESCOC1CCC(C[C@H](CO)NC2NCNC(N3CCCC3C3CCC(C(F)(F)F)CC3)C2F)CC1
InChIInChI=1S/C25H44F4N4O2/c1-35-20-10-4-16(5-11-20)13-19(14-34)32-23-22(26)24(31-15-30-23)33-12-2-3-21(33)17-6-8-18(9-7-17)25(27,28)29/h16-24,30-32,34H,2-15H2,1H3/t16?,17?,18?,19-,20?,21?,22?,23?,24?/m1/s1
InChIKeyWQMJZGLXVKTNLB-UOLMILRMSA-N
MW508.65 g/mol
LogP3.51
Rot. Bonds8

About (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol

(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol (PubChem CID 148665611) has the molecular formula C25H44F4N4O2 and a molecular weight of 508.65 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol
PubChem CID148665611
Molecular FormulaC25H44F4N4O2
Molecular Weight508.65 g/mol
Exact Mass508.34
IUPAC Name(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol
SMILESCOC1CCC(C[C@H](CO)NC2NCNC(N3CCCC3C3CCC(C(F)(F)F)CC3)C2F)CC1
InChIInChI=1S/C25H44F4N4O2/c1-35-20-10-4-16(5-11-20)13-19(14-34)32-23-22(26)24(31-15-30-23)33-12-2-3-21(33)17-6-8-18(9-7-17)25(27,28)29/h16-24,30-32,34H,2-15H2,1H3/t16?,17?,18?,19-,20?,21?,22?,23?,24?/m1/s1
InChIKeyWQMJZGLXVKTNLB-UOLMILRMSA-N
XLogP3.51
TPSA68.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol?
The IUPAC name of (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol (CID 148665611) is (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol?
The canonical SMILES for (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol is COC1CCC(C[C@H](CO)NC2NCNC(N3CCCC3C3CCC(C(F)(F)F)CC3)C2F)CC1.
What is the InChIKey of (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol?
The InChIKey is WQMJZGLXVKTNLB-UOLMILRMSA-N. The full InChI is InChI=1S/C25H44F4N4O2/c1-35-20-10-4-16(5-11-20)13-19(14-34)32-23-22(26)24(31-15-30-23)33-12-2-3-21(33)17-6-8-18(9-7-17)25(27,28)29/h16-24,30-32,34H,2-15H2,1H3/t16?,17?,18?,19-,20?,21?,22?,23?,24?/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol?
(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol has a molecular weight of 508.65 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-yl]amino]-3-(4-methoxycyclohexyl)propan-1-ol is sourced from PubChem (CID 148665611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).