N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide

C17H18F5N3O2 — CID 172887673

IUPACN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)CCc2cnccc2C(F)(F)F)C1
InChIInChI=1S/C17H18F5N3O2/c1-2-15(27)25-8-6-16(18,19)13(10-25)24-14(26)4-3-11-9-23-7-5-12(11)17(20,21)22/h2,5,7,9,13H,1,3-4,6,8,10H2,(H,24,26)/t13-/m1/s1
InChIKeyAHMUTGCPFMPPBH-CYBMUJFWSA-N
MW391.34 g/mol
LogP2.57
Rot. Bonds5

About N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 172887673) has the molecular formula C17H18F5N3O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide
PubChem CID172887673
Molecular FormulaC17H18F5N3O2
Molecular Weight391.34 g/mol
Exact Mass391.13
IUPAC NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NC(=O)CCc2cnccc2C(F)(F)F)C1
InChIInChI=1S/C17H18F5N3O2/c1-2-15(27)25-8-6-16(18,19)13(10-25)24-14(26)4-3-11-9-23-7-5-12(11)17(20,21)22/h2,5,7,9,13H,1,3-4,6,8,10H2,(H,24,26)/t13-/m1/s1
InChIKeyAHMUTGCPFMPPBH-CYBMUJFWSA-N
XLogP2.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide (CID 172887673) is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide is C=CC(=O)N1CCC(F)(F)[C@H](NC(=O)CCc2cnccc2C(F)(F)F)C1.
What is the InChIKey of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide?
The InChIKey is AHMUTGCPFMPPBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18F5N3O2/c1-2-15(27)25-8-6-16(18,19)13(10-25)24-14(26)4-3-11-9-23-7-5-12(11)17(20,21)22/h2,5,7,9,13H,1,3-4,6,8,10H2,(H,24,26)/t13-/m1/s1.
What are the key properties of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide?
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 391.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-3-[4-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 172887673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).