N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide

C20H25F5N4O2 — CID 171790749

IUPACN-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide
SMILESN[C@H](C(=O)Nc1cc(C(NC(=O)CC(F)(F)F)C2CC2)ccn1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H25F5N4O2/c21-19(22)6-3-11(4-7-19)16(26)18(31)28-14-9-13(5-8-27-14)17(12-1-2-12)29-15(30)10-20(23,24)25/h5,8-9,11-12,16-17H,1-4,6-7,10,26H2,(H,29,30)(H,27,28,31)/t16-,17?/m0/s1
InChIKeyUNQKAHUYBXXWJI-BHWOMJMDSA-N
MW448.44 g/mol
LogP3.69
Rot. Bonds7

About N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide

N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide (PubChem CID 171790749) has the molecular formula C20H25F5N4O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide
PubChem CID171790749
Molecular FormulaC20H25F5N4O2
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC NameN-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide
SMILESN[C@H](C(=O)Nc1cc(C(NC(=O)CC(F)(F)F)C2CC2)ccn1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H25F5N4O2/c21-19(22)6-3-11(4-7-19)16(26)18(31)28-14-9-13(5-8-27-14)17(12-1-2-12)29-15(30)10-20(23,24)25/h5,8-9,11-12,16-17H,1-4,6-7,10,26H2,(H,29,30)(H,27,28,31)/t16-,17?/m0/s1
InChIKeyUNQKAHUYBXXWJI-BHWOMJMDSA-N
XLogP3.69
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide (CID 171790749) is N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide is N[C@H](C(=O)Nc1cc(C(NC(=O)CC(F)(F)F)C2CC2)ccn1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide?
The InChIKey is UNQKAHUYBXXWJI-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H25F5N4O2/c21-19(22)6-3-11(4-7-19)16(26)18(31)28-14-9-13(5-8-27-14)17(12-1-2-12)29-15(30)10-20(23,24)25/h5,8-9,11-12,16-17H,1-4,6-7,10,26H2,(H,29,30)(H,27,28,31)/t16-,17?/m0/s1.
What are the key properties of N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide?
N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide has a molecular weight of 448.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]amino]-4-pyridinyl]-cyclopropylmethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 171790749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).