N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C14H22F3N5O — CID 96520389

IUPACN-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cnn(C)c1
InChIInChI=1S/C14H22F3N5O/c1-11(12-8-18-20(2)9-12)19-13(23)22-5-3-4-21(6-7-22)10-14(15,16)17/h8-9,11H,3-7,10H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyNCBMVLHLKDOJOR-NSHDSACASA-N
MW333.36 g/mol
LogP1.76
Rot. Bonds3

About N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 96520389) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID96520389
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC NameN-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cnn(C)c1
InChIInChI=1S/C14H22F3N5O/c1-11(12-8-18-20(2)9-12)19-13(23)22-5-3-4-21(6-7-22)10-14(15,16)17/h8-9,11H,3-7,10H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyNCBMVLHLKDOJOR-NSHDSACASA-N
XLogP1.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 96520389) is N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is C[C@H](NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cnn(C)c1.
What is the InChIKey of N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NCBMVLHLKDOJOR-NSHDSACASA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-11(12-8-18-20(2)9-12)19-13(23)22-5-3-4-21(6-7-22)10-14(15,16)17/h8-9,11H,3-7,10H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 96520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).