(1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C18H29F3N2O4 — CID 171677686

IUPAC(1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCC[C@@H](CO)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C18H29F3N2O4/c1-3-4-5-12(9-24)22-15(25)13-10-6-7-11(8-10)14(13)23-16(26)17(2,27)18(19,20)21/h10-14,24,27H,3-9H2,1-2H3,(H,22,25)(H,23,26)/t10-,11+,12-,13+,14+,17?/m0/s1
InChIKeyPAWVZXUIYUFEAD-GTLMZYGQSA-N
MW394.43 g/mol
LogP1.50
Rot. Bonds8

About (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171677686) has the molecular formula C18H29F3N2O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171677686
Molecular FormulaC18H29F3N2O4
Molecular Weight394.43 g/mol
Exact Mass394.21
IUPAC Name(1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCC[C@@H](CO)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)C(C)(O)C(F)(F)F
InChIInChI=1S/C18H29F3N2O4/c1-3-4-5-12(9-24)22-15(25)13-10-6-7-11(8-10)14(13)23-16(26)17(2,27)18(19,20)21/h10-14,24,27H,3-9H2,1-2H3,(H,22,25)(H,23,26)/t10-,11+,12-,13+,14+,17?/m0/s1
InChIKeyPAWVZXUIYUFEAD-GTLMZYGQSA-N
XLogP1.50
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

3-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64378808
3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107479333
3-amino-N-(3,3,3-trifluoro-2-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 113266365
3-amino-N-(3,3-difluoro-2-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 113266695
3-amino-N-(2,2-difluoro-3-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114154225
3-amino-N-(3,3,3-trifluoro-2-hydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119744740
(1S,2R,3S,4R)-N-(2-hydroxyethyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 171674796
(1S,2R,3S,4R)-N-cyclopropyl-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 171675092
(1S,2R,3R,4R)-N-(2-methylpropyl)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 171675096
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64376890
3-amino-N-(2-hydroxycyclohexyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64377294
3-amino-N-(1-hydroxybutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 64378196

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 171677686) is (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide is CCCC[C@@H](CO)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)C(C)(O)C(F)(F)F.
What is the InChIKey of (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PAWVZXUIYUFEAD-GTLMZYGQSA-N. The full InChI is InChI=1S/C18H29F3N2O4/c1-3-4-5-12(9-24)22-15(25)13-10-6-7-11(8-10)14(13)23-16(26)17(2,27)18(19,20)21/h10-14,24,27H,3-9H2,1-2H3,(H,22,25)(H,23,26)/t10-,11+,12-,13+,14+,17?/m0/s1.
What are the key properties of (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-N-[(2S)-1-hydroxyhexan-2-yl]-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171677686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).