(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide

C18H25F4NO — CID 100612770

IUPAC(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide
SMILESO=C(N[C@H](C1CCCC1)C(F)(F)F)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2
InChIInChI=1S/C18H25F4NO/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14(18(20,21)22)13-3-1-2-4-13/h11-14H,1-10H2,(H,23,24)/t11-,12-,14-,16?,17?/m1/s1
InChIKeyNRKWLAGZGDONED-IEZIYOHYSA-N
MW347.40 g/mol
LogP4.53
Rot. Bonds3

About (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide

(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide (PubChem CID 100612770) has the molecular formula C18H25F4NO and a molecular weight of 347.40 g/mol. Its IUPAC name is (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide
PubChem CID100612770
Molecular FormulaC18H25F4NO
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC Name(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide
SMILESO=C(N[C@H](C1CCCC1)C(F)(F)F)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2
InChIInChI=1S/C18H25F4NO/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14(18(20,21)22)13-3-1-2-4-13/h11-14H,1-10H2,(H,23,24)/t11-,12-,14-,16?,17?/m1/s1
InChIKeyNRKWLAGZGDONED-IEZIYOHYSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide (CID 100612770) is (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide is O=C(N[C@H](C1CCCC1)C(F)(F)F)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2.
What is the InChIKey of (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide?
The InChIKey is NRKWLAGZGDONED-IEZIYOHYSA-N. The full InChI is InChI=1S/C18H25F4NO/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-14(18(20,21)22)13-3-1-2-4-13/h11-14H,1-10H2,(H,23,24)/t11-,12-,14-,16?,17?/m1/s1.
What are the key properties of (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide?
(5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-fluoroadamantane-1-carboxamide is sourced from PubChem (CID 100612770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).