trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

C16H27F2N3O — CID 146112592

IUPACtrans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESCCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O
InChIInChI=1S/C16H27F2N3O/c1-4-16(17,18)15(2,3)10-20-13-7-12(8-14(13)22)9-21-6-5-19-11-21/h5-6,11-14,20,22H,4,7-10H2,1-3H3/t12?,13-,14-/m1/s1
InChIKeyHHGGUKBCOCEAIC-ILMHWDKJSA-N
MW315.41 g/mol
LogP2.68
Rot. Bonds7

About trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol

trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 146112592) has the molecular formula C16H27F2N3O and a molecular weight of 315.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID146112592
Molecular FormulaC16H27F2N3O
Molecular Weight315.41 g/mol
Exact Mass315.21
IUPAC Nametrans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol
SMILESCCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O
InChIInChI=1S/C16H27F2N3O/c1-4-16(17,18)15(2,3)10-20-13-7-12(8-14(13)22)9-21-6-5-19-11-21/h5-6,11-14,20,22H,4,7-10H2,1-3H3/t12?,13-,14-/m1/s1
InChIKeyHHGGUKBCOCEAIC-ILMHWDKJSA-N
XLogP2.68
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol (CID 146112592) is trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is CCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is HHGGUKBCOCEAIC-ILMHWDKJSA-N. The full InChI is InChI=1S/C16H27F2N3O/c1-4-16(17,18)15(2,3)10-20-13-7-12(8-14(13)22)9-21-6-5-19-11-21/h5-6,11-14,20,22H,4,7-10H2,1-3H3/t12?,13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol?
trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 315.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3,3-difluoro-2,2-dimethylpentyl)amino]-4-(imidazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 146112592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).